Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library

N. Yi Mok, Ruth Brenk

    Research output: Contribution to journalArticle

    36 Citations (Scopus)

    Abstract

    The ChEMBL database was mined to efficiently assemble an ion channel-focused screening library. The compiled library consists of 3241 compounds representing 123 templates across nine ion channel categories. Compounds in the screening library are annotated with their respective ion channel category to facilitate back-tracing of prospective molecular targets from phenotypic screening results. The established workflow is adaptable to the construction of focused screening libraries for other therapeutic target classes with diverse recognition motifs.

    Original languageEnglish
    Pages (from-to)2449-2454
    Number of pages6
    JournalJournal of Chemical Information and Modeling
    Volume51
    Issue number10
    DOIs
    Publication statusPublished - Oct 2011

    Keywords

    • DRUG DISCOVERY
    • INHIBITORS
    • TARGETS
    • DESIGN

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